3ZBY

Ligand-free structure of CYP142 from Mycobacterium smegmatis


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2XKRPDB ENTRY 2XKR

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.51.4 M AMMONIUM SULPHATE, 0.1 M BIS TRIS, PH 7.5; 0.1 M LICL
Crystal Properties
Matthews coefficientSolvent content
3.6866.6

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 94.051α = 90
b = 162.847β = 90
c = 266.443γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray110CCDMARRESEARCHMIRRORS2012-10-19MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 8.3.1ALS8.3.1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Net I Over Average Sigma (I)RedundancyNumber Reflections (All)Number Reflections (Observed)Observed Criterion Sigma (F)Observed Criterion Sigma (I)B (Isotropic) From Wilson Plot
11.9281.4494.50.087.12.72876201.524.8
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.922.0274.40.541.51.8

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 2XKR1.93266.442695941435694.320.191770.189750.22975RANDOM25.564
Temperature Factor Modeling
Anisotropic B[1][1]Anisotropic B[1][2]Anisotropic B[1][3]Anisotropic B[2][2]Anisotropic B[2][3]Anisotropic B[3][3]
-0.32-0.190.110.2
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.356
r_dihedral_angle_4_deg21.16
r_dihedral_angle_3_deg15.144
r_dihedral_angle_1_deg6.008
r_scangle_it4.055
r_scbond_it3.057
r_angle_refined_deg2.173
r_mcangle_it1.568
r_mcbond_it1.01
r_chiral_restr0.154
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.356
r_dihedral_angle_4_deg21.16
r_dihedral_angle_3_deg15.144
r_dihedral_angle_1_deg6.008
r_scangle_it4.055
r_scbond_it3.057
r_angle_refined_deg2.173
r_mcangle_it1.568
r_mcbond_it1.01
r_chiral_restr0.154
r_bond_refined_d0.025
r_gen_planes_refined0.011
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms18838
Nucleic Acid Atoms
Solvent Atoms2637
Heterogen Atoms829

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
MOLREPphasing